Search results for "grain"
showing 10 items of 752 documents
Molecular Dynamics Study of Copper and Aluminum under Mechanical Strain
1998
AbstractMechanical properties of copper and aluminum have been studied using finite temperature molecular dynamics simulations. Atomic interactions have been described by a many-atom effective medium potential, which takes into account interactions up to third neighbors. The computed elastic constants showed good agreement with experimental data. Encouraged by these results the model was applied to study fracture in copper. Systems with a grain boundary and an initial cut serving as a crack seed have been studied. In the first case, crack nucleation and propagation took place exclusively at the grain boundary. In the second case, dislocation propagation was observed in one of the <110>…
Crystallization of hard-sphere colloids -- deviations from classical nucleation theory
2006
The creation of three-dimensional ordered colloidal crystals, for application in a range of nanotechnologies, has been a goal for many researchers in the past few years. The main difficulty in creating macroscopic sized crystals of densely packed colloidal particles is that colloidal particles always have a range of particle sizes - ie, they are polydisperse. This paper studied the crystallization kinetics of a hard-sphere colloid with a well defined Gaussian polydispersity. The authors find that crystallization occurs in two stages, and does not follow the simple classical nucleation picture. The paper discusses the implications of these results for research into colloidal crystals as poss…
Numerical simulation of fibre growth in antitaxial strain fringes
2000
A two-dimensional computer model (‘Fringe Growth’) is used to simulate the incremental growth of crystal fibres in undeformed antitaxial strain fringes. The user can define the shape of a core-object (e.g. a pyrite crystal), the growth velocity and anisotropy of growing crystals, the rotation of fringes and core-object with respect to a horizontal datum and with respect to each other, and the opening velocity of fringes. Growth is simulated by movement of nodes connecting line segments that define the grain boundaries. Modelling results predict that face-controlled strain fringes will grow around smooth core-objects and strain fringes with displacement-controlled and face-controlled fibres …
Ab initio modelling of UN grain boundary interfaces
2012
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the mechanism of oxygen adsorption and further UN oxidation in the bulk and at surface. Recently, we performed a detailed study on oxygen interaction with UN surface using density functional theory (DFT) calculations. We were able to identify an atomistic mechanism of UN surface oxidation consisting of several important steps, starting with the oxygen molecule dissociation and finishing with oxygen atom incorporation into vacancies on the surface. However, in re…
Structural, chemical and dynamical trends in graphene grain boundaries
2010
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.
Effective conductivity in a lattice model for binary disordered media with complex distributions of grain sizes
2003
Using numerical simulations and analytical approximations we study a modified version of the two-dimensional lattice model [R. Piasecki,phys. stat. sol. (b) 209, 403 (1998)] for random pH:(1-p)L systems consisting of grains of high (low) conductivity for H-(L-)phase, respectively. The modification reduces a spectrum of model bond conductivities to the two pure ones and the mixed one. The latter value explicitly depends on the average concentration gamma(p) of the H-component per model cell. The effective conductivity as a function of content p of the H-phase in such systems can be modelled making use of three model parameters that are sensitive to both grain size distributions, GSD(H) and G…
Molecular-dynamics study of copper with defects under strain
1998
Mechanical properties of copper with various types of defects have been studied with the molecular-dynamics method and the effective-medium theory potential both at room temperature and near zero temperature. The loading has been introduced as constant rate straining and the dynamics of the process region of fracture is purely Newtonian. With the model three types of defects were studied: point defects, grain boundary, and an initial void serving as a crack seed. Point defects were seen to decrease the system strength in terms of fracture stress, fracture strain, and elastic modulus. Due to random microstructure, highly disordered systems turned out to be isotropic, which on the other hand …
Correlation between ball milling conditions and planar effects on Cu-nanostructured powders
2002
It is most often proposed that the process of ball milling introduces a variety of defects (vacancies, dislocations, grain boundaries, stacking faults,...) which raise the free energy of the system making it possible to produce metastable phases. But there are very few investigations that deal with the characterization and quantification of the defects produced in milled powders. XRD is really a valuable technique for a characterization in terms of size and morphology of crystallites and imperfections. In this paper, a new line profile analysis method is proposed in order to take into account the dependence of the crystallite size, of the residual strains as well as of the planar defects, o…
Mobility, interdiffusion, and tracer diffusion in lattice-gas models of two-component alloys
1989
The transport properties of lattice-gas models of alloys with two particle species are studied. The numbers of the particles and vacancies are conserved, and the two particle species have different exchange rates with the vacancies. The mobility and interdiffusion is described by the linear Onsager theory of transport. The Onsager coefficients are estimated from numerical simulations of the mobilities. A recently proposed relation between the Onsager coefficients of the random-alloy model is verified. The interdiffusion of the two species is directly monitored in the simulations; it is well described by the estimated Onsager coefficients. The results on interdiffusion are compared with simu…
Influence Of The Electrical Parameters On The Fabrication Of Copper Nanowires Into Anodic Alumina Templates
2009
Abstract Metallic copper nanowires have been grown into the pores of alumina membranes by electrodeposition from an aqueous solution containing CuSO 4 . and H 3 BO 3 at pH 3. In order to study the influence of the electrical parameters on growth and structure of nanowires, different deposition potentials (both in the region where hydrogen evolution reaction is allowed or not) and voltage perturbation modes (constant potential or unipolar pulsed depositions) were applied. In all cases, pure polycrystalline Cu nanowires were fabricated into template pores, having lengths increasing with the total deposition time. These nanowires were self-standing, because they retain their vertical orientati…